ethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate

C15H17NO2 — CID 79324734

IUPACethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1-c1ccc(C)c(C)c1
InChIInChI=1S/C15H17NO2/c1-4-18-15(17)14-13(7-8-16-14)12-6-5-10(2)11(3)9-12/h5-9,16H,4H2,1-3H3
InChIKeyNFGDFTRAOLCZGZ-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.48
Rot. Bonds3

About ethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate

ethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate (PubChem CID 79324734) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is ethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate
PubChem CID79324734
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1-c1ccc(C)c(C)c1
InChIInChI=1S/C15H17NO2/c1-4-18-15(17)14-13(7-8-16-14)12-6-5-10(2)11(3)9-12/h5-9,16H,4H2,1-3H3
InChIKeyNFGDFTRAOLCZGZ-UHFFFAOYSA-N
XLogP3.48
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate (CID 79324734) is ethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1-c1ccc(C)c(C)c1.
What is the InChIKey of ethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate?
The InChIKey is NFGDFTRAOLCZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-4-18-15(17)14-13(7-8-16-14)12-6-5-10(2)11(3)9-12/h5-9,16H,4H2,1-3H3.
What are the key properties of ethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate?
ethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dimethylphenyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79324734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).